CID 14521010

126715-93-3

Structural Information

Molecular Formula
C44H34O20
SMILES
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C44H34O20/c45-19-3-1-15(2-4-19)41-42(64-44(60)18-9-28(53)39(58)29(54)10-18)35(33-22(47)11-20(46)12-31(33)62-41)34-23(48)14-30-21(36(34)55)13-32(40(61-30)16-5-24(49)37(56)25(50)6-16)63-43(59)17-7-26(51)38(57)27(52)8-17/h1-12,14,32,35,40-42,45-58H,13H2
InChIKey
BZQGRVQEWHQYDX-UHFFFAOYSA-N
Compound name
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

882.16437 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.171646 275.7
[M+Na]+ 905.153588 285.0
[M-H]- 881.157094 278.6
[M+NH4]+ 900.198193 280.7
[M+K]+ 921.127528 276.0
[M+H-H2O]+ 865.161630 266.0
[M+HCOO]- 927.162571 281.6
[M+CH3COO]- 941.178221 284.4
[M+Na-2H]- 903.139036 301.1
[M]+ 882.16382142 301.5
[M]- 882.16491858 301.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe